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PUBCHEM-ZINC05456375

 MMsINC code: MMs03274873
Type: Neutral
Formula: C6H13NO
SMILES:   O=C(NCC)CCC
InChI:   InChI=1/C6H13NO/c1-3-5-6(8)7-4-2/h3-5H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.19673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.81467  SlogP: 0.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470676  Sterimol/B1: 2.23858  Sterimol/B2: 2.37524  Sterimol/B3: 2.37543
  Sterimol/B4: 3.64046  Sterimol/L: 12.1511 
 
 Surface and Volume Properties
  Accessible surface: 330.797  Positive charged surface: 253.65  Negative charged surface: 77.1472  Volume: 134
  Hydrophobic surface: 237.463  Hydrophilic surface: 93.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.